2-[3-(2,2-dimethylpropanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethoxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate

C104H123F21NO43S7-7 — CID 159683414

About 2-[3-(2,2-dimethylpropanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethoxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate

2-[3-(2,2-dimethylpropanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethoxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate (PubChem CID 159683414) has the molecular formula C104H123F21NO43S7-7 and a molecular weight of 2698.52 g/mol. Its IUPAC name is 2-[3-(2,2-dimethylpropanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethoxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[3-(2,2-dimethylpropanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethoxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate
• PubChem CID: 159683414
• Molecular Formula: C104H123F21NO43S7-7
• Molecular Weight: 2698.52 g/mol
• Exact Mass: 2696.52
• IUPAC Name: 2-[3-(2,2-dimethylpropanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethoxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate
• SMILES: C=C(C)C(=O)Oc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.C=Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.CC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CC(C)(C)OC(=O)N1CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC1.CC(C)(C)Oc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.CC(C)c1cc(C(C)C)c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C(C)C)c1.CCOc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1
• InChI: InChI=1S/C19H27F3O7S.C19H27F3O5S.C14H22F3NO7S.C14H13F3O7S.C14H17F3O6S.C12H13F3O6S.C12H11F3O5S/c1-16(2,3)14(23)29-18-7-11-4-12(8-18)6-17(5-11,10-18)15(24)28-13(19(20,21)22)9-30(25,26)27;1-10(2)13-7-14(11(3)4)17(15(8-13)12(5)6)18(23)27-16(19(20,21)22)9-28(24,25)26;1-13(2,3)25-12(20)18-6-4-9(5-7-18)11(19)24-10(14(15,16)17)8-26(21,22)23;1-8(2)12(18)23-10-5-3-9(4-6-10)13(19)24-11(14(15,16)17)7-25(20,21)22;1-13(2,3)23-10-6-4-9(5-7-10)12(18)22-11(14(15,16)17)8-24(19,20)21;1-2-20-9-5-3-8(4-6-9)11(16)21-10(12(13,14)15)7-22(17,18)19;1-2-8-3-5-9(6-4-8)11(16)20-10(12(13,14)15)7-21(17,18)19/h11-13H,4-10H2,1-3H3,(H,25,26,27);7-8,10-12,16H,9H2,1-6H3,(H,24,25,26);9-10H,4-8H2,1-3H3,(H,21,22,23);3-6,11H,1,7H2,2H3,(H,20,21,22);4-7,11H,8H2,1-3H3,(H,19,20,21);3-6,10H,2,7H2,1H3,(H,17,18,19);2-6,10H,1,7H2,(H,17,18,19)/p-7
• InChIKey: MVMGGTZZZBOZKJ-UHFFFAOYSA-G
• XLogP: 17.25
• TPSA: 685.10 Ų
• H-Bond Acceptors: 43
• Rotatable Bonds: 38
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2698.52
LogP ≤ 5	17.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dimethylpropanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethoxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate?

The IUPAC name of 2-[3-(2,2-dimethylpropanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethoxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate (CID 159683414) is 2-[3-(2,2-dimethylpropanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethoxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate.

What is the SMILES notation for 2-[3-(2,2-dimethylpropanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethoxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate?

The canonical SMILES for 2-[3-(2,2-dimethylpropanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethoxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate is C=C(C)C(=O)Oc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.C=Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.CC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CC(C)(C)OC(=O)N1CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC1.CC(C)(C)Oc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.CC(C)c1cc(C(C)C)c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C(C)C)c1.CCOc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.

What is the InChIKey of 2-[3-(2,2-dimethylpropanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethoxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate?

The InChIKey is MVMGGTZZZBOZKJ-UHFFFAOYSA-G. The full InChI is InChI=1S/C19H27F3O7S.C19H27F3O5S.C14H22F3NO7S.C14H13F3O7S.C14H17F3O6S.C12H13F3O6S.C12H11F3O5S/c1-16(2,3)14(23)29-18-7-11-4-12(8-18)6-17(5-11,10-18)15(24)28-13(19(20,21)22)9-30(25,26)27;1-10(2)13-7-14(11(3)4)17(15(8-13)12(5)6)18(23)27-16(19(20,21)22)9-28(24,25)26;1-13(2,3)25-12(20)18-6-4-9(5-7-18)11(19)24-10(14(15,16)17)8-26(21,22)23;1-8(2)12(18)23-10-5-3-9(4-6-10)13(19)24-11(14(15,16)17)7-25(20,21)22;1-13(2,3)23-10-6-4-9(5-7-10)12(18)22-11(14(15,16)17)8-24(19,20)21;1-2-20-9-5-3-8(4-6-9)11(16)21-10(12(13,14)15)7-22(17,18)19;1-2-8-3-5-9(6-4-8)11(16)20-10(12(13,14)15)7-21(17,18)19/h11-13H,4-10H2,1-3H3,(H,25,26,27);7-8,10-12,16H,9H2,1-6H3,(H,24,25,26);9-10H,4-8H2,1-3H3,(H,21,22,23);3-6,11H,1,7H2,2H3,(H,20,21,22);4-7,11H,8H2,1-3H3,(H,19,20,21);3-6,10H,2,7H2,1H3,(H,17,18,19);2-6,10H,1,7H2,(H,17,18,19)/p-7.

What are the key properties of 2-[3-(2,2-dimethylpropanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethoxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate?

2-[3-(2,2-dimethylpropanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethoxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate has a molecular weight of 2698.52 g/mol, XLogP of 17.25, 38 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,2-dimethylpropanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethoxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate is sourced from PubChem (CID 159683414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).